4-(5-ethylfuran-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 665590
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: c12c(NC(=O)CC1c1oc(cc1)CC)n[nH]c2
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C12H13N3O2/c1-2-7-3-4-10(17-7)8-5-11(16)14-12-9(8)6-13-15-12/h3-4,6,8H,2,5H2,1H3,(H2,13,14,15,16)
• InChIKey: AKBZTOWZGITEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-ethyl-2-furyl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.502535
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5404466
• LogD (pH = 7.4): 1.5404273
• Log P: 1.5404601
• 摩尔折射率: 64.972 cm^3
• 极化性: 23.228695 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.54
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2